1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide

C15H25FIN3 — CID 110945837

IUPAC1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NC(C)CC.I
InChIInChI=1S/C15H24FN3.HI/c1-5-12(4)19-15(17-6-2)18-10-13-8-7-11(3)14(16)9-13;/h7-9,12H,5-6,10H2,1-4H3,(H2,17,18,19);1H
InChIKeyPLXKGRMOPPEIAO-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.61
Rot. Bonds5

About 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110945837) has the molecular formula C15H25FIN3 and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID110945837
Molecular FormulaC15H25FIN3
Molecular Weight393.29 g/mol
Exact Mass393.11
IUPAC Name1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NC(C)CC.I
InChIInChI=1S/C15H24FN3.HI/c1-5-12(4)19-15(17-6-2)18-10-13-8-7-11(3)14(16)9-13;/h7-9,12H,5-6,10H2,1-4H3,(H2,17,18,19);1H
InChIKeyPLXKGRMOPPEIAO-UHFFFAOYSA-N
XLogP3.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110943927
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846568
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
CID 110944638
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717
propan-2-yl 3-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111844433
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide (CID 110945837) is 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PLXKGRMOPPEIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3.HI/c1-5-12(4)19-15(17-6-2)18-10-13-8-7-11(3)14(16)9-13;/h7-9,12H,5-6,10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 393.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110945837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).